CID 70392

Brn 2657000

Structural Information

Molecular Formula
C11H17NO3S2
SMILES
C1=CC=C(C=C1)CCCNCCSS(=O)(=O)O
InChI
InChI=1S/C11H17NO3S2/c13-17(14,15)16-10-9-12-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,13,14,15)
InChIKey
XENUZQKXLSDMDY-UHFFFAOYSA-N
Compound name
3-(2-sulfosulfanylethylamino)propylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.06497 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.07225 159.3
[M+Na]+ 298.05419 164.9
[M-H]- 274.05769 160.4
[M+NH4]+ 293.09879 174.7
[M+K]+ 314.02813 159.2
[M+H-H2O]+ 258.06223 152.6
[M+HCOO]- 320.06317 171.0
[M+CH3COO]- 334.07882 192.9
[M+Na-2H]- 296.03964 162.1
[M]+ 275.06442 162.2
[M]- 275.06552 162.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.